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unsigned int AddStartingMaterial(OESystem::OEIter<OEMolBase>&,
unsigned int reacnum,
bool umatch=true)
unsigned int AddStartingMaterial(OESystem::OEIterBase<OEMolBase>*,
unsigned int reacnum,
bool umatch=true)
unsigned int AddStartingMaterial(const OEMolBase &mol,
unsigned int reacnum,
bool umatch = true)
The AddStartingMaterial methods are used to initialize the
starting materials corresponding to a reaction component (reactant).
An iterator over molecules or a single molecule may be passed as the
first argument to the overloaded methods. Subsequent calls to the
AddStartingMaterial methods append to the list of starting
materials set in prior calls. The second argument specifies the
reactant to which the starting materials correspond. A copy of the
staring material molecules are stored internally with the atom maps
from the reactant pattern. This is done for efficiency, as each
product molecule requires very little computational work to be done
because of the starting material preprocessing. The final argument is
used to control the pattern matching of the reactant pattern to the
staring material. If the value passed is true, only matches that
contain a unique set of atoms relative to previously identified
matches are used. If the value is false, every possible match
including those related by symmetry will be used. Reactant patterns
are unique matched by default.
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